2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine

C14H20N6O2S — CID 91913572

IUPAC2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine
SMILESCn1cnc(S(=O)(=O)N2CCCCC2c2nc(C3CC3)n[nH]2)c1
InChIInChI=1S/C14H20N6O2S/c1-19-8-12(15-9-19)23(21,22)20-7-3-2-4-11(20)14-16-13(17-18-14)10-5-6-10/h8-11H,2-7H2,1H3,(H,16,17,18)
InChIKeyZMISSRUVTBGAOF-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.33
Rot. Bonds4

About 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine

2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine (PubChem CID 91913572) has the molecular formula C14H20N6O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine
PubChem CID91913572
Molecular FormulaC14H20N6O2S
Molecular Weight336.42 g/mol
Exact Mass336.14
IUPAC Name2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine
SMILESCn1cnc(S(=O)(=O)N2CCCCC2c2nc(C3CC3)n[nH]2)c1
InChIInChI=1S/C14H20N6O2S/c1-19-8-12(15-9-19)23(21,22)20-7-3-2-4-11(20)14-16-13(17-18-14)10-5-6-10/h8-11H,2-7H2,1H3,(H,16,17,18)
InChIKeyZMISSRUVTBGAOF-UHFFFAOYSA-N
XLogP1.33
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine?
The IUPAC name of 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine (CID 91913572) is 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine is Cn1cnc(S(=O)(=O)N2CCCCC2c2nc(C3CC3)n[nH]2)c1.
What is the InChIKey of 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine?
The InChIKey is ZMISSRUVTBGAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2S/c1-19-8-12(15-9-19)23(21,22)20-7-3-2-4-11(20)14-16-13(17-18-14)10-5-6-10/h8-11H,2-7H2,1H3,(H,16,17,18).
What are the key properties of 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine?
2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine has a molecular weight of 336.42 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 91913572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).